(3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane

C12H18N2O2S — CID 97394168

IUPAC(3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
SMILESCO[C@@H]1CO[C@@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C12H18N2O2S/c1-15-10-6-12(16-8-10)2-4-14(9-12)7-11-13-3-5-17-11/h3,5,10H,2,4,6-9H2,1H3/t10-,12-/m0/s1
InChIKeyIMFKAMGAHALLJC-JQWIXIFHSA-N
MW254.35 g/mol
LogP1.52
Rot. Bonds3

About (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane

(3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97394168) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97394168
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
SMILESCO[C@@H]1CO[C@@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C12H18N2O2S/c1-15-10-6-12(16-8-10)2-4-14(9-12)7-11-13-3-5-17-11/h3,5,10H,2,4,6-9H2,1H3/t10-,12-/m0/s1
InChIKeyIMFKAMGAHALLJC-JQWIXIFHSA-N
XLogP1.52
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97362602
(2R,3aS,6aS)-2-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369160
(2S,3aS,7aS)-2-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97385057
(2R,3aS,7aS)-2-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97392664
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459566
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118745959
3-(Ethoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131643460
3-(Methoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131660546
2-(3-Methoxy-2-methyloxolan-3-yl)-1,3-thiazole
CID 18996155
8-(1,3-Thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-OL
CID 74242939
N,N-dimethyl-2-[[(3R)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97371184
N,N-dimethyl-2-[[(3S)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97371185

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane (CID 97394168) is (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane is CO[C@@H]1CO[C@@]2(CCN(Cc3nccs3)C2)C1.
What is the InChIKey of (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is IMFKAMGAHALLJC-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-15-10-6-12(16-8-10)2-4-14(9-12)7-11-13-3-5-17-11/h3,5,10H,2,4,6-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
(3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 254.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-methoxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97394168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).